8-chloro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 806652
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c1c(c2c(cc1)CCNC2)Cl
• Canonical SMILES: Clc1cccc2c1CNCC2
• InChI: InChI=1S/C9H10ClN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6H2
• InChIKey: HQSAGIBNZOOQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 8-chloro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 8-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 75416-50-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6249868
• LogD (pH = 7.4): 1.0501539
• Log P: 2.1755278
• Molar Refractivity: 47.4204 cm^3
• Polarizability: 18.431944 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%